methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate

C28H28FNO2 — CID 86698248

IUPACmethyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(F)cc2)CCCC(N=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H28FNO2/c1-32-27(31)28(19-21-14-16-24(29)17-15-21)18-8-13-25(20-28)30-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,14-17,25H,8,13,18-20H2,1H3
InChIKeyYPLGYGBIKZPWIK-UHFFFAOYSA-N
MW429.54 g/mol
LogP6.01
Rot. Bonds6

About methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate

methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate (PubChem CID 86698248) has the molecular formula C28H28FNO2 and a molecular weight of 429.54 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate
PubChem CID86698248
Molecular FormulaC28H28FNO2
Molecular Weight429.54 g/mol
Exact Mass429.21
IUPAC Namemethyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(F)cc2)CCCC(N=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H28FNO2/c1-32-27(31)28(19-21-14-16-24(29)17-15-21)18-8-13-25(20-28)30-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,14-17,25H,8,13,18-20H2,1H3
InChIKeyYPLGYGBIKZPWIK-UHFFFAOYSA-N
XLogP6.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate (CID 86698248) is methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate is COC(=O)C1(Cc2ccc(F)cc2)CCCC(N=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate?
The InChIKey is YPLGYGBIKZPWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO2/c1-32-27(31)28(19-21-14-16-24(29)17-15-21)18-8-13-25(20-28)30-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,14-17,25H,8,13,18-20H2,1H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate?
methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 86698248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).